4-(5-chloropyridine-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 601644
• 分子式: C17H23ClN4O2
• 平均质量: 350.84312
• 单一同位素质量: 350.15095368
• SMILES: N1(C(=O)c2cc(Cl)cnc2)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C17H23ClN4O2/c1-20-6-5-17(4-3-15(20)23)12-22(8-7-21(17)2)16(24)13-9-14(18)11-19-10-13/h9-11H,3-8,12H2,1-2H3
• InChIKey: PARCUUKXEMHXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloropyridine-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(5-chloropyridine-3-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(5-chloropyridin-3-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0008729
• LogD (pH = 7.4): -0.35111657
• Log P: 0.020767417
• 摩尔折射率: 93.2386 cm^3
• 极化性: 35.72876 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.25
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 1